methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate

C19H20ClN3O6 — CID 42766600

IUPACmethyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CCCCC2)n1
InChIInChI=1S/C19H20ClN3O6/c1-28-19(25)16-11-29-17(21-16)10-22(12-5-3-2-4-6-12)18(24)14-8-7-13(23(26)27)9-15(14)20/h7-9,11-12H,2-6,10H2,1H3
InChIKeyMQDZBPKQJKQAHA-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 42766600) has the molecular formula C19H20ClN3O6 and a molecular weight of 421.84 g/mol. Its IUPAC name is methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID42766600
Molecular FormulaC19H20ClN3O6
Molecular Weight421.84 g/mol
Exact Mass421.10
IUPAC Namemethyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CCCCC2)n1
InChIInChI=1S/C19H20ClN3O6/c1-28-19(25)16-11-29-17(21-16)10-22(12-5-3-2-4-6-12)18(24)14-8-7-13(23(26)27)9-15(14)20/h7-9,11-12H,2-6,10H2,1H3
InChIKeyMQDZBPKQJKQAHA-UHFFFAOYSA-N
XLogP4.00
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4319931
methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197485
2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 1195801
methyl 2-[[butylcarbamoyl(cyclohexyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4281802
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
2-chloro-N-cyclopropyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 37484213
methyl 2-[[(2,4-dichlorobenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197455
methyl 2-[[1-adamantylcarbamoyl(cyclohexyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3904347
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
N-cyclohexyl-2-[[cyclohexyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42766369
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate (CID 42766600) is methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CCCCC2)n1.
What is the InChIKey of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is MQDZBPKQJKQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6/c1-28-19(25)16-11-29-17(21-16)10-22(12-5-3-2-4-6-12)18(24)14-8-7-13(23(26)27)9-15(14)20/h7-9,11-12H,2-6,10H2,1H3.
What are the key properties of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 421.84 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 42766600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).